4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C20H16FN7O2 — CID 44520206

IUPAC4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIInChI=1S/C20H16FN7O2/c21-12-1-3-14(4-2-12)26-20(30)27-15-7-5-13(6-8-15)25-19(29)16-9-10-28-17(16)18(22)23-11-24-28/h1-11H,(H,25,29)(H2,22,23,24)(H2,26,27,30)
InChIKeyYAPXGSJGQVOMEA-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.35
Rot. Bonds4

About 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 44520206) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID44520206
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIInChI=1S/C20H16FN7O2/c21-12-1-3-14(4-2-12)26-20(30)27-15-7-5-13(6-8-15)25-19(29)16-9-10-28-17(16)18(22)23-11-24-28/h1-11H,(H,25,29)(H2,22,23,24)(H2,26,27,30)
InChIKeyYAPXGSJGQVOMEA-UHFFFAOYSA-N
XLogP3.35
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 44520206) is 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12.
What is the InChIKey of 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is YAPXGSJGQVOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2/c21-12-1-3-14(4-2-12)26-20(30)27-15-7-5-13(6-8-15)25-19(29)16-9-10-28-17(16)18(22)23-11-24-28/h1-11H,(H,25,29)(H2,22,23,24)(H2,26,27,30).
What are the key properties of 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 405.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 44520206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).